1,1,3-triphenyl-2,3-dihydrocyclopenta[b][1]benzothiole

C29H22S — CID 164519435

IUPAC1,1,3-triphenyl-2,3-dihydrocyclopenta[b][1]benzothiole
SMILESc1ccc(C2CC(c3ccccc3)(c3ccccc3)c3c2sc2ccccc32)cc1
InChIInChI=1S/C29H22S/c1-4-12-21(13-5-1)25-20-29(22-14-6-2-7-15-22,23-16-8-3-9-17-23)27-24-18-10-11-19-26(24)30-28(25)27/h1-19,25H,20H2
InChIKeyNBXLGLFVIFWKMX-UHFFFAOYSA-N
MW402.56 g/mol
LogP7.77
Rot. Bonds3

About 1,1,3-triphenyl-2,3-dihydrocyclopenta[b][1]benzothiole

1,1,3-triphenyl-2,3-dihydrocyclopenta[b][1]benzothiole (PubChem CID 164519435) has the molecular formula C29H22S and a molecular weight of 402.56 g/mol. Its IUPAC name is 1,1,3-triphenyl-2,3-dihydrocyclopenta[b][1]benzothiole.

Molecular Properties

Compound Name1,1,3-triphenyl-2,3-dihydrocyclopenta[b][1]benzothiole
PubChem CID164519435
Molecular FormulaC29H22S
Molecular Weight402.56 g/mol
Exact Mass402.14
IUPAC Name1,1,3-triphenyl-2,3-dihydrocyclopenta[b][1]benzothiole
SMILESc1ccc(C2CC(c3ccccc3)(c3ccccc3)c3c2sc2ccccc32)cc1
InChIInChI=1S/C29H22S/c1-4-12-21(13-5-1)25-20-29(22-14-6-2-7-15-22,23-16-8-3-9-17-23)27-24-18-10-11-19-26(24)30-28(25)27/h1-19,25H,20H2
InChIKeyNBXLGLFVIFWKMX-UHFFFAOYSA-N
XLogP7.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-phenyl-1,2-dihydrocyclopenta[b][1]benzothiol-3-one
CID 134970084
11,11,19,19-tetraphenyl-3-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 138701792
2-cyclopropyl-3-iodo-1-benzothiophene
CID 151628210
cis-(1R,2R)-1,2-diphenylcyclopropan-1-ol
CID 165358316
2-methyl-2-oxido-1-phenyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 12666898
2,4,4-triphenyl-2,3-dihydrothiochromene
CID 101125392
dibenzothiophene;methane
CID 162233710
3-phenyl-16-thia-5,7-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,6,8,10,12,14-hexaene
CID 118262871
(1,2,2-trimethyl-3-phenylcyclobutyl)benzene
CID 175871621
4,4,6-triphenylcyclohex-2-en-1-one
CID 11012776
1-(3-nitrophenyl)-3,3-diphenyl-1,2-dihydroindene
CID 135029071
10,10-diphenyl-2-(10-phenylanthracen-9-yl)indeno[1,2-b][1]benzothiole
CID 144856993

Frequently Asked Questions

What is the IUPAC name of 1,1,3-triphenyl-2,3-dihydrocyclopenta[b][1]benzothiole?
The IUPAC name of 1,1,3-triphenyl-2,3-dihydrocyclopenta[b][1]benzothiole (CID 164519435) is 1,1,3-triphenyl-2,3-dihydrocyclopenta[b][1]benzothiole.
What is the SMILES notation for 1,1,3-triphenyl-2,3-dihydrocyclopenta[b][1]benzothiole?
The canonical SMILES for 1,1,3-triphenyl-2,3-dihydrocyclopenta[b][1]benzothiole is c1ccc(C2CC(c3ccccc3)(c3ccccc3)c3c2sc2ccccc32)cc1.
What is the InChIKey of 1,1,3-triphenyl-2,3-dihydrocyclopenta[b][1]benzothiole?
The InChIKey is NBXLGLFVIFWKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22S/c1-4-12-21(13-5-1)25-20-29(22-14-6-2-7-15-22,23-16-8-3-9-17-23)27-24-18-10-11-19-26(24)30-28(25)27/h1-19,25H,20H2.
What are the key properties of 1,1,3-triphenyl-2,3-dihydrocyclopenta[b][1]benzothiole?
1,1,3-triphenyl-2,3-dihydrocyclopenta[b][1]benzothiole has a molecular weight of 402.56 g/mol, XLogP of 7.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-triphenyl-2,3-dihydrocyclopenta[b][1]benzothiole is sourced from PubChem (CID 164519435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).